2-[(1E,3E)-hexa-1,3-dienyl]-5-(3-hydroxy-2-methoxypropyl)-2-methylfuran-3-one

C15H22O4 — CID 75411996

IUPAC2-[(1E,3E)-hexa-1,3-dienyl]-5-(3-hydroxy-2-methoxypropyl)-2-methylfuran-3-one
SMILESCC/C=C/C=C/C1(C)OC(CC(CO)OC)=CC1=O
InChIInChI=1S/C15H22O4/c1-4-5-6-7-8-15(2)14(17)10-12(19-15)9-13(11-16)18-3/h5-8,10,13,16H,4,9,11H2,1-3H3/b6-5+,8-7+
InChIKeyFIVNBWKMIJROKK-BSWSSELBSA-N
MW266.34 g/mol
LogP2.15
Rot. Bonds7

About 2-[(1E,3E)-hexa-1,3-dienyl]-5-(3-hydroxy-2-methoxypropyl)-2-methylfuran-3-one

2-[(1E,3E)-hexa-1,3-dienyl]-5-(3-hydroxy-2-methoxypropyl)-2-methylfuran-3-one (PubChem CID 75411996) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-[(1E,3E)-hexa-1,3-dienyl]-5-(3-hydroxy-2-methoxypropyl)-2-methylfuran-3-one.

Molecular Properties

Compound Name2-[(1E,3E)-hexa-1,3-dienyl]-5-(3-hydroxy-2-methoxypropyl)-2-methylfuran-3-one
PubChem CID75411996
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name2-[(1E,3E)-hexa-1,3-dienyl]-5-(3-hydroxy-2-methoxypropyl)-2-methylfuran-3-one
SMILESCC/C=C/C=C/C1(C)OC(CC(CO)OC)=CC1=O
InChIInChI=1S/C15H22O4/c1-4-5-6-7-8-15(2)14(17)10-12(19-15)9-13(11-16)18-3/h5-8,10,13,16H,4,9,11H2,1-3H3/b6-5+,8-7+
InChIKeyFIVNBWKMIJROKK-BSWSSELBSA-N
XLogP2.15
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3E)-hexa-1,3-dienyl]-5-(3-hydroxy-2-methoxypropyl)-2-methylfuran-3-one?
The IUPAC name of 2-[(1E,3E)-hexa-1,3-dienyl]-5-(3-hydroxy-2-methoxypropyl)-2-methylfuran-3-one (CID 75411996) is 2-[(1E,3E)-hexa-1,3-dienyl]-5-(3-hydroxy-2-methoxypropyl)-2-methylfuran-3-one.
What is the SMILES notation for 2-[(1E,3E)-hexa-1,3-dienyl]-5-(3-hydroxy-2-methoxypropyl)-2-methylfuran-3-one?
The canonical SMILES for 2-[(1E,3E)-hexa-1,3-dienyl]-5-(3-hydroxy-2-methoxypropyl)-2-methylfuran-3-one is CC/C=C/C=C/C1(C)OC(CC(CO)OC)=CC1=O.
What is the InChIKey of 2-[(1E,3E)-hexa-1,3-dienyl]-5-(3-hydroxy-2-methoxypropyl)-2-methylfuran-3-one?
The InChIKey is FIVNBWKMIJROKK-BSWSSELBSA-N. The full InChI is InChI=1S/C15H22O4/c1-4-5-6-7-8-15(2)14(17)10-12(19-15)9-13(11-16)18-3/h5-8,10,13,16H,4,9,11H2,1-3H3/b6-5+,8-7+.
What are the key properties of 2-[(1E,3E)-hexa-1,3-dienyl]-5-(3-hydroxy-2-methoxypropyl)-2-methylfuran-3-one?
2-[(1E,3E)-hexa-1,3-dienyl]-5-(3-hydroxy-2-methoxypropyl)-2-methylfuran-3-one has a molecular weight of 266.34 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3E)-hexa-1,3-dienyl]-5-(3-hydroxy-2-methoxypropyl)-2-methylfuran-3-one is sourced from PubChem (CID 75411996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).